2,4,5-trimethylbenzaldehyde

• ChemBase ID: 150046
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: Cc1cc(c(cc1C)C=O)C
• Canonical SMILES: O=Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3
• InChIKey: LROJZZICACKNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethylbenzaldehyde
• IUPAC Traditional name: 2,4,5-trimethylbenzaldehyde
• Synonyms: 2,4,5-Trimethylbenzaldehyde; 2,4,5-Trimethylbenzaldehyde; 2,4,5-三甲基苯甲醛

Database IDs

• CAS Number: 5779-72-6
• MDL Number: MFCD00017713
• PubChem SID: 24874554; 162244208
• PubChem CID: 22013

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2260122
• LogD (pH = 7.4): 3.2260122
• Log P: 3.2260122
• Molar Refractivity: 47.7656 cm^3
• Polarizability: 17.526917 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-46 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Hydrophobicity(logP): 2.942

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 90%; null%
• Impurities: 7% 5-bromo-1,2,4-trimethylbenzene
• Linear Formula: (CH3)3C6H2CHO

DETAILS

Sigma Aldrich - 526452

Packaging
1, 10 g in glass bottle